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DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces

Frankcombe, Terry

Description

Density functional theory calculations have been performed on slabs of crystalline silicon. The unreconstructed (111) and 2 x 1 reconstructed (100) surfaces have been studied. Starting from surfaces wholly passivated with hydrogen, selected sites were unpassivated to yield small clusters of unpaired spins corresponding to dangling bonds. A range of spin densities were converged for each cluster of dangling bonds to investigate the energetics of different spin patterns in these isolated clusters...[Show more]

dc.contributor.authorFrankcombe, Terry
dc.date.accessioned2015-12-10T23:11:23Z
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/1885/63798
dc.description.abstractDensity functional theory calculations have been performed on slabs of crystalline silicon. The unreconstructed (111) and 2 x 1 reconstructed (100) surfaces have been studied. Starting from surfaces wholly passivated with hydrogen, selected sites were unpassivated to yield small clusters of unpaired spins corresponding to dangling bonds. A range of spin densities were converged for each cluster of dangling bonds to investigate the energetics of different spin patterns in these isolated clusters of dangling bonds. The results were broadly consistent with antiferromagnetic coupling between the spins, only mildly affected by the geometric and electronic effects of the surrounding surface bond passivation. (Figure Presented).
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry C
dc.titleDFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume118
dc.date.issued2014
local.identifier.absfor030603 - Colloid and Surface Chemistry
local.identifier.absfor020403 - Condensed Matter Modelling and Density Functional Theory
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.ariespublicationu4005981xPUB849
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue46
local.bibliographicCitation.startpage26926
local.bibliographicCitation.lastpage26930
local.identifier.doi10.1021/jp509863t
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo861603 - Integrated Circuits and Devices
dc.date.updated2015-12-10T09:22:06Z
local.identifier.scopusID2-s2.0-84914684926
local.identifier.thomsonID000345474000058
CollectionsANU Research Publications

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